17 citations · 36 across the 5 of their papers we have counts for
5 papers
Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
Irina V. Lebedeva, Andrey M. Popov, Yulia G. Polynskaya +3
Twisted graphene layers exhibit extremely low friction for relative sliding. Nevertheless, previous studies suggest that the area contribution to friction for commensurate moiré sy…
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik +1
We investigate how parameters of the model of semi-infinite graphene based on a graphene nanoribbon under periodic boundary conditions affect the accuracy of ab initio calculations…
Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics and Residual Defects
Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik +1
Ab initio calculations are performed to study consecutive reconstruction of a zigzag graphene edge. According to the obtained energy profile along the reaction pathway, the first r…
Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions
Alexander S. Sinitsa, Irina V. Lebedeva, Yulia G. Polynskaya +6
Molecular dynamics simulations show that a graphene nanoribbon with alternating regions which are one and three hexagons wide can transform into a hybrid 1D nanoobject with alterna…
Molecular Dynamics Study of sp-Defect Migration in Odd Fullerene: Possible Role in Synthesis of Abundant Isomers of Fullerenes
Alexander S. Sinitsa, Irina V. Lebedeva, Yulia G. Polynskaya +2
To explain recent experiment showing the role of odd fullerenes in formation of abundant fullerene isomers a reactive molecular dynamics (MD) study has been performed. Three types…